logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC01229833

 MMsINC code: MMs00692022
Type: Neutral
Formula: C14H10FIN2O2
SMILES:   Ic1cc(ccc1O)\C=N\NC(=O)c1cc(F)ccc1
InChI:   InChI=1/C14H10FIN2O2/c15-11-3-1-2-10(7-11)14(20)18-17-8-9-4-5-13(19)12(16)6-9/h1-8,19H,(H,18,20)/b17-8+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=77.6244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.148 g/mol  logS: -4.4627  SlogP: 2.8998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00118168  Sterimol/B1: 2.21806  Sterimol/B2: 2.49794  Sterimol/B3: 4.52756
  Sterimol/B4: 5.12358  Sterimol/L: 17.07 
 
 Surface and Volume Properties
  Accessible surface: 529.117  Positive charged surface: 229.845  Negative charged surface: 299.273  Volume: 266.5
  Hydrophobic surface: 412.668  Hydrophilic surface: 116.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.